methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate

C30H37ClO5S — CID 70420370

IUPACmethyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCc1ccccc1C[C@@](O)(CCCl)Sc1ccc2c(=O)cc(C(=O)OC)oc2c1
InChIInChI=1S/C30H37ClO5S/c1-3-4-5-6-7-8-9-12-22-13-10-11-14-23(22)21-30(34,17-18-31)37-24-15-16-25-26(32)20-28(29(33)35-2)36-27(25)19-24/h10-11,13-16,19-20,34H,3-9,12,17-18,21H2,1-2H3/t30-/m1/s1
InChIKeyHWLIRRLFEJAKPW-SSEXGKCCSA-N
MW545.14 g/mol
LogP7.53
Rot. Bonds15

About methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate

methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate (PubChem CID 70420370) has the molecular formula C30H37ClO5S and a molecular weight of 545.14 g/mol. Its IUPAC name is methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
PubChem CID70420370
Molecular FormulaC30H37ClO5S
Molecular Weight545.14 g/mol
Exact Mass544.21
IUPAC Namemethyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCc1ccccc1C[C@@](O)(CCCl)Sc1ccc2c(=O)cc(C(=O)OC)oc2c1
InChIInChI=1S/C30H37ClO5S/c1-3-4-5-6-7-8-9-12-22-13-10-11-14-23(22)21-30(34,17-18-31)37-24-15-16-25-26(32)20-28(29(33)35-2)36-27(25)19-24/h10-11,13-16,19-20,34H,3-9,12,17-18,21H2,1-2H3/t30-/m1/s1
InChIKeyHWLIRRLFEJAKPW-SSEXGKCCSA-N
XLogP7.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.14
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate (CID 70420370) is methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate is CCCCCCCCCc1ccccc1C[C@@](O)(CCCl)Sc1ccc2c(=O)cc(C(=O)OC)oc2c1.
What is the InChIKey of methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The InChIKey is HWLIRRLFEJAKPW-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H37ClO5S/c1-3-4-5-6-7-8-9-12-22-13-10-11-14-23(22)21-30(34,17-18-31)37-24-15-16-25-26(32)20-28(29(33)35-2)36-27(25)19-24/h10-11,13-16,19-20,34H,3-9,12,17-18,21H2,1-2H3/t30-/m1/s1.
What are the key properties of methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate has a molecular weight of 545.14 g/mol, XLogP of 7.53, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 70420370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).